(3S)-4-(N-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C22H24N2O8 — CID 18644775

IUPAC(3S)-4-(N-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCOC(=O)[C@H](CO)N(C(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H24N2O8/c1-31-21(29)18(13-25)24(16-10-6-3-7-11-16)20(28)17(12-19(26)27)23-22(30)32-14-15-8-4-2-5-9-15/h2-11,17-18,25H,12-14H2,1H3,(H,23,30)(H,26,27)/t17-,18-/m0/s1
InChIKeyZQRYFPHHENMYOG-ROUUACIJSA-N
MW444.44 g/mol
LogP1.32
Rot. Bonds10

About (3S)-4-(N-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

(3S)-4-(N-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 18644775) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is (3S)-4-(N-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-(N-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID18644775
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Name(3S)-4-(N-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCOC(=O)[C@H](CO)N(C(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H24N2O8/c1-31-21(29)18(13-25)24(16-10-6-3-7-11-16)20(28)17(12-19(26)27)23-22(30)32-14-15-8-4-2-5-9-15/h2-11,17-18,25H,12-14H2,1H3,(H,23,30)(H,26,27)/t17-,18-/m0/s1
InChIKeyZQRYFPHHENMYOG-ROUUACIJSA-N
XLogP1.32
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(N-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3S)-4-(N-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 18644775) is (3S)-4-(N-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3S)-4-(N-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3S)-4-(N-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is COC(=O)[C@H](CO)N(C(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of (3S)-4-(N-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is ZQRYFPHHENMYOG-ROUUACIJSA-N. The full InChI is InChI=1S/C22H24N2O8/c1-31-21(29)18(13-25)24(16-10-6-3-7-11-16)20(28)17(12-19(26)27)23-22(30)32-14-15-8-4-2-5-9-15/h2-11,17-18,25H,12-14H2,1H3,(H,23,30)(H,26,27)/t17-,18-/m0/s1.
What are the key properties of (3S)-4-(N-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
(3S)-4-(N-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 444.44 g/mol, XLogP of 1.32, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(N-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 18644775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).